data_5OE # _chem_comp.id 5OE _chem_comp.name "~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-29 _chem_comp.pdbx_modified_date 2016-04-15 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 412.447 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5OE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5EI8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 5OE C21 C1 C 0 1 N N N 1.038 -39.072 -11.708 7.525 2.506 1.533 C21 5OE 1 5OE N6 N1 N 0 1 Y N N 1.359 -37.817 -12.374 6.417 1.827 0.858 N6 5OE 2 5OE C19 C2 C 0 1 Y N N 1.457 -36.603 -11.823 6.196 0.498 0.846 C19 5OE 3 5OE N7 N2 N 0 1 Y N N 1.585 -37.809 -13.697 5.401 2.447 0.121 N7 5OE 4 5OE C20 C3 C 0 1 Y N N 1.830 -36.543 -13.977 4.589 1.528 -0.326 C20 5OE 5 5OE C18 C4 C 0 1 Y N N 1.760 -35.730 -12.837 5.065 0.274 0.111 C18 5OE 6 5OE C17 C5 C 0 1 Y N N 1.921 -34.299 -12.739 4.449 -1.043 -0.169 C17 5OE 7 5OE N5 N3 N 0 1 Y N N 2.659 -33.736 -13.690 5.211 -2.109 -0.346 N5 5OE 8 5OE C16 C6 C 0 1 Y N N 2.812 -32.400 -13.708 4.713 -3.309 -0.598 C16 5OE 9 5OE C15 C7 C 0 1 Y N N 2.256 -31.559 -12.797 3.370 -3.530 -0.693 C15 5OE 10 5OE C1 C8 C 0 1 Y N N 1.474 -32.111 -11.765 2.493 -2.447 -0.518 C1 5OE 11 5OE C C9 C 0 1 Y N N 1.305 -33.511 -11.740 3.043 -1.169 -0.243 C 5OE 12 5OE N1 N4 N 0 1 Y N N 0.526 -34.118 -10.804 2.215 -0.137 -0.069 N1 5OE 13 5OE C3 C10 C 0 1 Y N N -0.082 -33.308 -9.918 0.910 -0.315 -0.148 C3 5OE 14 5OE N N5 N 0 1 Y N N -0.003 -31.966 -9.866 0.359 -1.501 -0.400 N 5OE 15 5OE C2 C11 C 0 1 Y N N 0.761 -31.404 -10.774 1.095 -2.574 -0.598 C2 5OE 16 5OE N2 N6 N 0 1 N N N -0.843 -33.912 -8.971 0.079 0.777 0.037 N2 5OE 17 5OE C4 C12 C 0 1 Y N N -1.074 -35.249 -8.658 -1.310 0.600 0.082 C4 5OE 18 5OE C9 C13 C 0 1 Y N N -1.168 -35.605 -7.308 -2.153 1.582 -0.435 C9 5OE 19 5OE O O1 O 0 1 N N N -0.953 -34.580 -6.430 -1.628 2.711 -0.983 O 5OE 20 5OE C10 C14 C 0 1 N N N -1.428 -34.736 -5.097 -2.552 3.674 -1.494 C10 5OE 21 5OE C8 C15 C 0 1 Y N N -1.448 -36.908 -6.943 -3.525 1.407 -0.391 C8 5OE 22 5OE C7 C16 C 0 1 Y N N -1.639 -37.877 -7.921 -4.060 0.250 0.170 C7 5OE 23 5OE C6 C17 C 0 1 Y N N -1.526 -37.529 -9.261 -3.213 -0.728 0.686 C6 5OE 24 5OE C5 C18 C 0 1 Y N N -1.246 -36.227 -9.632 -1.844 -0.554 0.636 C5 5OE 25 5OE C11 C19 C 0 1 Y N N -2.005 -39.258 -7.514 -5.531 0.060 0.219 C11 5OE 26 5OE C13 C20 C 0 1 Y N N -2.393 -39.670 -6.230 -6.503 0.959 -0.261 C13 5OE 27 5OE N4 N7 N 0 1 Y N N -2.672 -40.960 -6.188 -7.682 0.440 -0.039 N4 5OE 28 5OE N3 N8 N 0 1 Y N N -2.465 -41.384 -7.444 -7.511 -0.801 0.586 N3 5OE 29 5OE C14 C21 C 0 1 N N N -2.683 -42.786 -7.773 -8.583 -1.707 1.005 C14 5OE 30 5OE C12 C22 C 0 1 Y N N -2.066 -40.405 -8.265 -6.188 -1.020 0.732 C12 5OE 31 5OE H1 H1 H 0 1 N N N 1.028 -39.887 -12.446 8.371 2.588 0.850 H1 5OE 32 5OE H2 H2 H 0 1 N N N 1.795 -39.283 -10.939 7.208 3.503 1.839 H2 5OE 33 5OE H3 H3 H 0 1 N N N 0.048 -38.993 -11.236 7.822 1.933 2.412 H3 5OE 34 5OE H4 H4 H 0 1 N N N 1.323 -36.357 -10.780 6.802 -0.254 1.329 H4 5OE 35 5OE H5 H5 H 0 1 N N N 2.058 -36.177 -14.967 3.708 1.697 -0.928 H5 5OE 36 5OE H6 H6 H 0 1 N N N 3.414 -31.969 -14.495 5.391 -4.140 -0.733 H6 5OE 37 5OE H7 H7 H 0 1 N N N 2.410 -30.492 -12.863 2.988 -4.519 -0.901 H7 5OE 38 5OE H8 H8 H 0 1 N N N 0.850 -30.328 -10.761 0.637 -3.531 -0.801 H8 5OE 39 5OE H9 H9 H 0 1 N N N -1.335 -33.271 -8.382 0.459 1.664 0.137 H9 5OE 40 5OE H10 H10 H 0 1 N N N -1.183 -33.837 -4.512 -3.154 3.219 -2.281 H10 5OE 41 5OE H11 H11 H 0 1 N N N -2.519 -34.879 -5.111 -3.204 4.015 -0.689 H11 5OE 42 5OE H12 H12 H 0 1 N N N -0.949 -35.613 -4.638 -2.003 4.523 -1.902 H12 5OE 43 5OE H13 H13 H 0 1 N N N -1.518 -37.173 -5.898 -4.180 2.167 -0.792 H13 5OE 44 5OE H14 H14 H 0 1 N N N -1.658 -38.284 -10.022 -3.627 -1.626 1.122 H14 5OE 45 5OE H15 H15 H 0 1 N N N -1.161 -35.969 -10.677 -1.189 -1.314 1.036 H15 5OE 46 5OE H16 H16 H 0 1 N N N -2.456 -39.010 -5.377 -6.308 1.912 -0.731 H16 5OE 47 5OE H17 H17 H 0 1 N N N -3.010 -43.328 -6.873 -8.820 -2.391 0.190 H17 5OE 48 5OE H18 H18 H 0 1 N N N -3.458 -42.864 -8.549 -8.258 -2.278 1.875 H18 5OE 49 5OE H19 H19 H 0 1 N N N -1.746 -43.225 -8.145 -9.470 -1.127 1.261 H19 5OE 50 5OE H20 H20 H 0 1 N N N -1.836 -40.500 -9.316 -5.731 -1.893 1.176 H20 5OE 51 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 5OE C20 N7 DOUB Y N 1 5OE C20 C18 SING Y N 2 5OE C16 N5 DOUB Y N 3 5OE C16 C15 SING Y N 4 5OE N7 N6 SING Y N 5 5OE N5 C17 SING Y N 6 5OE C18 C17 SING N N 7 5OE C18 C19 DOUB Y N 8 5OE C15 C1 DOUB Y N 9 5OE C17 C DOUB Y N 10 5OE N6 C19 SING Y N 11 5OE N6 C21 SING N N 12 5OE C1 C SING Y N 13 5OE C1 C2 SING Y N 14 5OE C N1 SING Y N 15 5OE N1 C3 DOUB Y N 16 5OE C2 N DOUB Y N 17 5OE C3 N SING Y N 18 5OE C3 N2 SING N N 19 5OE C5 C6 DOUB Y N 20 5OE C5 C4 SING Y N 21 5OE C6 C7 SING Y N 22 5OE N2 C4 SING N N 23 5OE C4 C9 DOUB Y N 24 5OE C12 C11 DOUB Y N 25 5OE C12 N3 SING Y N 26 5OE C7 C11 SING N N 27 5OE C7 C8 DOUB Y N 28 5OE C14 N3 SING N N 29 5OE C11 C13 SING Y N 30 5OE N3 N4 SING Y N 31 5OE C9 C8 SING Y N 32 5OE C9 O SING N N 33 5OE O C10 SING N N 34 5OE C13 N4 DOUB Y N 35 5OE C21 H1 SING N N 36 5OE C21 H2 SING N N 37 5OE C21 H3 SING N N 38 5OE C19 H4 SING N N 39 5OE C20 H5 SING N N 40 5OE C16 H6 SING N N 41 5OE C15 H7 SING N N 42 5OE C2 H8 SING N N 43 5OE N2 H9 SING N N 44 5OE C10 H10 SING N N 45 5OE C10 H11 SING N N 46 5OE C10 H12 SING N N 47 5OE C8 H13 SING N N 48 5OE C6 H14 SING N N 49 5OE C5 H15 SING N N 50 5OE C13 H16 SING N N 51 5OE C14 H17 SING N N 52 5OE C14 H18 SING N N 53 5OE C14 H19 SING N N 54 5OE C12 H20 SING N N 55 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 5OE InChI InChI 1.03 "InChI=1S/C22H20N8O/c1-29-12-16(10-25-29)14-4-5-18(19(8-14)31-3)27-22-24-9-15-6-7-23-20(21(15)28-22)17-11-26-30(2)13-17/h4-13H,1-3H3,(H,24,27,28)" 5OE InChIKey InChI 1.03 WURIOZMXFUGBMX-UHFFFAOYSA-N 5OE SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c5cnn(C)c5" 5OE SMILES CACTVS 3.385 "COc1cc(ccc1Nc2ncc3ccnc(c4cnn(C)c4)c3n2)c5cnn(C)c5" 5OE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cn1cc(cn1)c2ccc(c(c2)OC)Nc3ncc4ccnc(c4n3)c5cnn(c5)C" 5OE SMILES "OpenEye OEToolkits" 2.0.4 "Cn1cc(cn1)c2ccc(c(c2)OC)Nc3ncc4ccnc(c4n3)c5cnn(c5)C" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 5OE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5OE "Create component" 2015-10-29 EBI 5OE "Initial release" 2016-04-20 RCSB #